KE809: Advanced theoretical chemistry (5 ECTS)

STADS: 10003401

Level
Master's level course

Teaching period
The course is offered in the autumn semester.
2nd quarter.

Teacher responsible
Email: hjj@ifk.sdu.dk

Additional teachers
kongsted@ifk.sdu.dk

Timetable
Show entire timetable
Show personal time table for this course.

Prerequisites:
None

Academic preconditions:
Bachelor's degree. Introductory quantum chemistry or introductory quantum physics is assumed known.

Course introduction
Insight in contemporary quantum chemistry methods, with special focus on the electron correlation problem and theories and practical methods for computation of optical, electrical and magnetic molecular properties.

Expected learning outcome
After successfully completing this course the student should be able to:
- describe and use the quantum mechanical principles and associated mathematical methods
- develop time-independent perturbation theory for one or more simultaneous perturbations
- describe time-dependent perturbation theory for a slowly switched constant perturbation and for periodic perturbations and explain the implications for time-independent perturbation theories and for interaction betweeen light and matter
- describe and use the Born-Oppenheimer approximation
- describe and use the Hartree-Fock model and models for electron correlation, including configuration interaction and density functional theory
- describe the variation principle and its implications for approximative quantum chemical models in different one-electron and N-electron basis sets
- analyze when an approximative model fails and a better model is necessary
- use perturbation theory to describe and interpret interactions between molecules and electric fields, magnetic fields, and photons
- perform computations of optical, electric, and magnetic properties, including simulation of UV spectra and NMR spectra
- explain relations between on the one side choice of basis set and electronic structure model and on the other side the expected quality of such calculations and the required computer time

Subject overview
Ab initio electronic structure theory methods, including the Hartree-Fock model and the configuration interaction method. Time-independent and time-dependent perturbation theory. Interaction between light and molecules. Linear and non-linear spectroscopy. Electrical and magnetic properties.

Literature

• P. Atkins and R. Friedman: Molecular Quantum Mechanics, 4th Ed. (Oxford University Press, 2005). Noter (på kursets hjemmeside)

Syllabus
See syllabus.

Website
This course uses e-learn (blackboard).

Prerequisites for participating in the exam
None

Assessment and marking:
(a) Project report, passed/not passed, internal marking by lecturer. The report must be approved in order for the student to attend the oral exam.
(b) Oral exam, partly in the project report, partly in a question from the examination syllabus. Danish 7 mark scale, external marking.
(c) Reexam after 4th quarter.

Expected working hours
The teaching method is based on three phase model.

Deltagerne og læreren vil på skift gennemgå dagens materiale for holdet. 5 uger med 2 x 3 timer teori og 2 timer computerøvelser per uge, 1 uge med 3 timer teori. De sidste to uger: et individuelt beregningsmæssigt projekt efter aftale med læreren.
Educational activities

Language
This course is taught in English, if international students participate. Otherwise the course is taught in Danish.

Remarks
The course will be petitioned for approval as a PhD course. The course will only run if at least 4 students are registered. E-Learn is used in this course. This course is taught in English, if any international students participate, else the course is taught in Danish.

Course enrollment
See deadline of enrolment.

Tuition fees for single courses
See fees for single courses.